[−]Struct lumol::energy::LennardJones

pub struct LennardJones {
pub sigma: f64,
pub epsilon: f64,
}

Lennard-Jones potential.

$$V(r) = 4 * \epsilon * \left[ \left(\frac \sigma r \right)^{12} - \left(\frac \sigma r \right)^6 \right]$$

where $\sigma$ is the Lennard-Jones distance constant, and $\epsilon$ the energetic constant.

Examples

let potential = LennardJones { sigma: 2.0, epsilon: 10.0 };
assert_eq!(potential.energy(2.0), 0.0);
assert_eq!(potential.energy(3.0), -3.203365942785746);

assert_eq!(potential.force(2.0), 120.0);

Fields

Distance constant of the Lennard-Jones potential

Energy constant of the Lennard-Jones potential

Trait Implementations

impl PairPotential for LennardJones

fn tail_energy(&self, cutoff: f64) -> f64

Compute the tail correction to the energy for the given cutoff. Read more

fn tail_virial(&self, cutoff: f64) -> f64

Compute the tail correction to the virial for the given cutoff. Read more

fn virial(&self, r: &Vector3D) -> Matrix3

Compute the virial contribution corresponding to the distance r between the particles. Read more

impl Potential for LennardJones

fn energy(&self, r: f64) -> f64

Get the energy corresponding to the variable x

fn force(&self, r: f64) -> f64

Get the force norm corresponding to the variable x

impl Clone for LennardJones

fn clone(&self) -> LennardJones

Returns a copy of the value. Read more

fn clone_from(&mut self, source: &Self)1.0.0[src]

Performs copy-assignment from source. Read more

impl FromToml for LennardJones

fn from_toml(table: &BTreeMap<String, Value>) -> Result<LennardJones, Error>

Do the conversion from table to Self.

Blanket Implementations

impl<T> ToOwned for T where    T: Clone, [src]

fn to_owned(&self) -> T[src]

Creates owned data from borrowed data, usually by cloning. Read more

fn clone_into(&self, target: &mut T)[src]

🔬 This is a nightly-only experimental API. (toowned_clone_into)

Uses borrowed data to replace owned data, usually by cloning. Read more

impl<T> From for T[src]

fn from(t: T) -> T[src]

Performs the conversion.

impl<T, U> Into for T where    U: From<T>, [src]

fn into(self) -> U[src]

Performs the conversion.

impl<T, U> TryFrom for T where    T: From<U>, [src]

type Error = !

🔬 This is a nightly-only experimental API. (try_from)

The type returned in the event of a conversion error.

fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>[src]

🔬 This is a nightly-only experimental API. (try_from)

Performs the conversion.

impl<T> Borrow for T where    T: ?Sized, [src]

ⓘImportant traits for &'a mut RImportant traits for &'a mut R impl<'a, R> Read for &'a mut R where    R: Read + ?Sized, impl<'a, W> Write for &'a mut W where    W: Write + ?Sized, impl<'a, I> Iterator for &'a mut I where    I: Iterator + ?Sized,  type Item = <I as Iterator>::Item;fn borrow(&self) -> &T[src]

Immutably borrows from an owned value. Read more

impl<T, U> TryInto for T where    U: TryFrom<T>, [src]

type Error = <U as TryFrom<T>>::Error

🔬 This is a nightly-only experimental API. (try_from)

The type returned in the event of a conversion error.

fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>[src]

🔬 This is a nightly-only experimental API. (try_from)

Performs the conversion.

impl<T> BorrowMut for T where    T: ?Sized, [src]

ⓘImportant traits for &'a mut RImportant traits for &'a mut R impl<'a, R> Read for &'a mut R where    R: Read + ?Sized, impl<'a, W> Write for &'a mut W where    W: Write + ?Sized, impl<'a, I> Iterator for &'a mut I where    I: Iterator + ?Sized,  type Item = <I as Iterator>::Item;fn borrow_mut(&mut self) -> &mut T[src]

Mutably borrows from an owned value. Read more

impl<T> Any for T where    T: 'static + ?Sized, [src]

fn get_type_id(&self) -> TypeId[src]

🔬 This is a nightly-only experimental API. (get_type_id)

this method will likely be replaced by an associated static

Gets the TypeId of self. Read more

impl<P> Potential for P where    P: 'static + Computation + Clone,

fn energy(&self, r: f64) -> f64

Get the energy corresponding to the variable x

fn force(&self, r: f64) -> f64

Get the force norm corresponding to the variable x